Spectrum KO009302 for Trehalose 6-phosphate

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Compound Information

Chemical Names

Compound Classification (provided by ClassyFire)

ClassyFire is a freely accessible computational tool that uses the ChemOnt taxonomy to classify chemical entities based on their structure. ClassyFire combines structure search, IUPAC name parsing, and evaluation of logical expressions to retrieve structural features, which are then mapped to the corresponding ChemOnt classes.

Compound Metadata

NameValue
InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
LABSPYBHMPDTEL-LIZSDCNHSA-N
C12H23O14P
422.082542046
O=P(O)(O)OCC1OC(OC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O

Mass Spectral Metadata

NameValue
KO009302
2011.12.05 (Created 2008.05.12)
Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
CC BY-NC-SA
422.08254
LC/MSD Trap XCT, Agilent Technologies
LC-ESI-IT
MS3
0.50/0.30
LC/MSD Trap Control and Data Analysis
positive
423/261
[M+H]+
0.9231213278163981
0.5152038226504293
261.0
[M+H]+
621036.4446206897 ppm
-162.09051204600001 Da